444034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 16 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 20 21 21 22 22 22 24 24 25 25 25 25 27 27 28 28 28 29 29 30 30 30 31 31 32 32 32 34 34 35 36 36 36 37 37 37 38 38 38 39 40 40 41 41 42 43 43 44 45 45 46 46 47 47 48 48 49 50 50 50 7 8 9 50 16 17 16 72 23 26 33 95 16 19 23 15 22 26 21 29 38 17 33 67 39 42 84 16 18 51 23 28 24 52 53 26 32 54 21 27 31 55 30 56 24 57 58 59 60 27 29 33 61 62 63 36 37 64 65 66 35 68 69 34 40 41 70 71 35 39 42 73 74 75 76 77 78 79 80 81 43 44 82 45 46 83 44 85 86 47 87 48 88 49 89 49 90 91 92 93 94 1 2 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 15 11 18 16 51 2 1 16 2 10 3 15 2 1 17 2 13 23 28 1 1 19 10 32 26 54 2 1 20 21 31 27 55 2 1 21 12 20 30 56 1 1 25 27 33 29 61 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 10.9953 1.5769 0.9805 4.0926 3.7294 1.9619 11.8613 10.4953 11.4953 2.9703 2.1498 5.4941 2.8222 6.4821 1.5652 1.9754 2.3188 0.6193 3.555 4.612 5.478 1.5603 3.1782 0.6164 3.694 3.1447 3.702 1.6526 4.596 6.344 4.612 4.5499 2.826 5.478 6.344 0.6736 1.9653 6.3658 5.4941 3.702 5.1346 6.962 4.596 3.694 6.1295 4.7243 6.7142 5.309 6.3039 10.1293 2.4108 0.0026 0.4915 3.8093 3.8792 6.2174 2.0954 1.3052 0.485 0 3.1588 3.0903 3.4974 1.4587 4.997 4.1987 3.3579 6.9546 6.5561 4.3813 5.1082 0.618 0.8002 0.0667 0.5471 1.3764 2.1592 2.5542 6.6696 6.9063 6.062 3.1687 7.5798 6.7681 4.5984 3.1558 6.3838 4.1075 7.331 5.0546 6.6664 9.8192 9.5923 10.4393 12.3982 6.5258 8.2601 9.2715 7.6933 11.6047 5.231 7.0258 7.3918 5.6598 9.0702 10.8941 5.2308 6.7344 1.0406 10.0828 9.1708 7.5984 10.3888 9.8814 3.6893 4.1893 11.6945 8.0981 11.3829 5.2377 10.7934 4.1961 6.8528 5.7585 3.6893 2.6893 9.7807 5.7344 2.1893 2.6893 7.0569 5.9028 5.7207 1.1478 2.1824 10.592 1.9109 0.62 1.1408 10.4913 11.504 11.3026 12.3153 12.2146 6.0258 9.9972 10.4521 9.7821 9.316 3.2586 4.6086 12.0077 12.2596 11.9888 11.3159 4.9246 4.2975 3.6108 7.4417 6.2314 6.2345 7.0464 3.5816 4.2719 9.1841 9.5111 8.7686 7.6639 7.1835 6.45 5.709 5.3139 6.0967 5.1802 6.0245 6.2612 2.4986 1.9626 0.4905 0 0.8329 9.9259 11.5664 11.2402 12.8807 12.7176 6.5627 5.7158 5.4889 6.7158 8 8 5 6 6 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 16 17 19 20 21 25 31 31 34 34 35 39 40 41 41 43 45 46 47 48 39 42 51 3 13 32 55 56 33 34 40 35 39 42 43 44 45 46 44 47 48 49 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC00400000000000000000000000000162C580003C78C1020000000058F1F400001E04100800000D2CC19E04BEC8F3C99682A8033577547282802031022008D9A1F864991A60FAC0D1B59F6008649600DCC8079899C29E80000040001200009000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-isopropyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-7-(phenylmethyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>R</I>,9<I>R</I>,10<I>a</I><I>R</I>)-<I>N</I>-[(1<I>S</I>,2<I>S</I>,4<I>R</I>,7<I>S</I>)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodecan-4-yl]-7-methyl-6,6<I>a</I>,8,9,10,10<I>a</I>-hexahydro-4<I>H</I>-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R,10aR)-7-methyl-N-[(1S,2S,4R,7S)-2-oxidanyl-5,8-bis(oxidanylidene)-7-(phenylmethyl)-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-isopropyl-5,8-diketo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;mesylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SPXACGZWWVIDGR-SPZWACKZSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 707.29888458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H45N5O8S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 707.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 181 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 707.29888458 50 7 7 0 0 0 0 0 2 -1